2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid

C13H13N2O4+ — CID 91525766

IUPAC2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid
SMILESCn1cc[n+](C)c1-c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7H,1-2H3,(H-,16,17,18,19)/p+1
InChIKeyBJIMTMHCOCMIQX-UHFFFAOYSA-O
MW261.26 g/mol
LogP0.91
Rot. Bonds3

About 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid

2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid (PubChem CID 91525766) has the molecular formula C13H13N2O4+ and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid.

Molecular Properties

Compound Name2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid
PubChem CID91525766
Molecular FormulaC13H13N2O4+
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid
SMILESCn1cc[n+](C)c1-c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7H,1-2H3,(H-,16,17,18,19)/p+1
InChIKeyBJIMTMHCOCMIQX-UHFFFAOYSA-O
XLogP0.91
TPSA83.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid?
The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid (CID 91525766) is 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid.
What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid?
The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid is Cn1cc[n+](C)c1-c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid?
The InChIKey is BJIMTMHCOCMIQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N2O4/c1-14-5-6-15(2)11(14)10-7-8(12(16)17)3-4-9(10)13(18)19/h3-7H,1-2H3,(H-,16,17,18,19)/p+1.
What are the key properties of 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid?
2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid has a molecular weight of 261.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylimidazol-1-ium-2-yl)terephthalic acid is sourced from PubChem (CID 91525766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).